GENERAL INFO

Title: 000067102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -964.035287773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5702 1.3151 -1.2676 1.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8742 -132.6121 -134.1184 -17.3793 -7.4317 -1.3589

JOB |

Energies

Energy Value Units
SCF Done: -964.035287644 Eh
Zero-point correction 0.410223 Eh
Thermal correction to Energy 0.431401 Eh
Thermal correction to Enthalpy 0.432345 Eh
Thermal correction to Gibbs Free Energy 0.362187 Eh
Sum of electronic and zero-point Energies -963.625064 Eh
Sum of electronic and thermal Energies -963.603887 Eh
Sum of electronic and thermal Enthalpies -963.602943 Eh
Sum of electronic and thermal Free Energies -963.673100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5728 -1.3163 -1.2651 1.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6834 -132.7340 -134.0997 -17.3767 7.3479 1.3961

Report data Creative Commons License
This HTML file Creative Commons License